Information card for entry 2007301

Structure parameters

• Chemical name: 3-Acetamido-6-nitrobenzyl acetate
• Formula: C11 H12 N2 O5
• Calculated formula: C11 H12 N2 O5
• SMILES: O=N(=O)c1c(cc(NC(=O)C)cc1)COC(=O)C
• Title of publication: Nitro Derivatives of 3-Acetamidobenzyl Acetate
• Authors of publication: Mazurek, Jarosław; Lis, Tadeusz; Rusek, Grzegorz; Krajewski, Krzysztof
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 863 - 867
• a: 4.874 ± 0.007 Å
• b: 17.833 ± 0.016 Å
• c: 13.277 ± 0.015 Å
• α: 90°
• β: 92.35 ± 0.1°
• γ: 90°
• Cell volume: 1153 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.1095
• Goodness-of-fit parameter for all reflections: 1.091
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No